N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

C31H35N7O2S — CID 138961969

IUPACN-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C7CCCCC7)c6)CC54)nc23)s1
InChIInChI=1S/C31H35N7O2S/c1-17(39)26-10-11-27(41-26)21-8-5-9-23-28(21)36-30(35-23)29-22-13-24(33-16-25(22)37-38-29)19-12-20(15-32-14-19)34-31(40)18-6-3-2-4-7-18/h5,8-12,14-15,18,22,24-25,29,33,37-38H,2-4,6-7,13,16H2,1H3,(H,34,40)(H,35,36)
InChIKeyFZOZNOBMQBLTHI-UHFFFAOYSA-N
MW569.74 g/mol
LogP5.28
Rot. Bonds6

About N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide

N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (PubChem CID 138961969) has the molecular formula C31H35N7O2S and a molecular weight of 569.74 g/mol. Its IUPAC name is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
PubChem CID138961969
Molecular FormulaC31H35N7O2S
Molecular Weight569.74 g/mol
Exact Mass569.26
IUPAC NameN-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
SMILESCC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C7CCCCC7)c6)CC54)nc23)s1
InChIInChI=1S/C31H35N7O2S/c1-17(39)26-10-11-27(41-26)21-8-5-9-23-28(21)36-30(35-23)29-22-13-24(33-16-25(22)37-38-29)19-12-20(15-32-14-19)34-31(40)18-6-3-2-4-7-18/h5,8-12,14-15,18,22,24-25,29,33,37-38H,2-4,6-7,13,16H2,1H3,(H,34,40)(H,35,36)
InChIKeyFZOZNOBMQBLTHI-UHFFFAOYSA-N
XLogP5.28
TPSA123.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 55.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The IUPAC name of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide (CID 138961969) is N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The canonical SMILES for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is CC(=O)c1ccc(-c2cccc3[nH]c(C4NNC5CNC(c6cncc(NC(=O)C7CCCCC7)c6)CC54)nc23)s1.
What is the InChIKey of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
The InChIKey is FZOZNOBMQBLTHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2S/c1-17(39)26-10-11-27(41-26)21-8-5-9-23-28(21)36-30(35-23)29-22-13-24(33-16-25(22)37-38-29)19-12-20(15-32-14-19)34-31(40)18-6-3-2-4-7-18/h5,8-12,14-15,18,22,24-25,29,33,37-38H,2-4,6-7,13,16H2,1H3,(H,34,40)(H,35,36).
What are the key properties of N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide?
N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide has a molecular weight of 569.74 g/mol, XLogP of 5.28, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[4-(5-acetylthiophen-2-yl)-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide is sourced from PubChem (CID 138961969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).